(10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C66H112I2O — CID 57106859

IUPAC(10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(C(CCCCCI)OC(CCCCCI)C5CC[C@@]6(C)C(=CCC7C6CC[C@@]6(C)C7CC[C@@H]6[C@H](C)CCCC(C)C)C5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C66H112I2O/c1-45(2)19-17-21-47(5)55-29-31-57-53-27-25-51-43-49(33-37-63(51,7)59(53)35-39-65(55,57)9)61(23-13-11-15-41-67)69-62(24-14-12-16-42-68)50-34-38-64(8)52(44-50)26-28-54-58-32-30-56(48(6)22-18-20-46(3)4)66(58,10)40-36-60(54)64/h25-26,45-50,53-62H,11-24,27-44H2,1-10H3/t47-,48-,49?,50?,53?,54?,55-,56-,57?,58?,59?,60?,61?,62?,63+,64+,65-,66-/m1/s1
InChIKeyHNCUUWMSSHJXLF-FIFJLJQSSA-N
MW1175.43 g/mol
LogP21.05
Rot. Bonds24

About (10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 57106859) has the molecular formula C66H112I2O and a molecular weight of 1175.43 g/mol. Its IUPAC name is (10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID57106859
Molecular FormulaC66H112I2O
Molecular Weight1175.43 g/mol
Exact Mass1174.68
IUPAC Name(10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(C(CCCCCI)OC(CCCCCI)C5CC[C@@]6(C)C(=CCC7C6CC[C@@]6(C)C7CC[C@@H]6[C@H](C)CCCC(C)C)C5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C66H112I2O/c1-45(2)19-17-21-47(5)55-29-31-57-53-27-25-51-43-49(33-37-63(51,7)59(53)35-39-65(55,57)9)61(23-13-11-15-41-67)69-62(24-14-12-16-42-68)50-34-38-64(8)52(44-50)26-28-54-58-32-30-56(48(6)22-18-20-46(3)4)66(58,10)40-36-60(54)64/h25-26,45-50,53-62H,11-24,27-44H2,1-10H3/t47-,48-,49?,50?,53?,54?,55-,56-,57?,58?,59?,60?,61?,62?,63+,64+,65-,66-/m1/s1
InChIKeyHNCUUWMSSHJXLF-FIFJLJQSSA-N
XLogP21.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.43
LogP ≤ 521.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(10R,13R,17R)-3-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-16-methylheptadecyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 57096412
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 155790537
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142411423
3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91692095
N-[(1R)-1-[(3S,10R,13S,17S)-3-[1-[1-[(3S,10R,13S,17S)-17-[(1R)-1-acetamidoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]acetamide
CID 57086430
(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 177028670
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 174294068
(8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 167511337
(3S,8R,14S)-3,10,13-trimethyl-17-[(2R)-17-methyloctadecan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90814634
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 124916490
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-iodoacetate
CID 99574355
(8S,9S,10R,13R,14S,17R)-3-ethoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22808668

Frequently Asked Questions

What is the IUPAC name of (10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 57106859) is (10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(C(CCCCCI)OC(CCCCCI)C5CC[C@@]6(C)C(=CCC7C6CC[C@@]6(C)C7CC[C@@H]6[C@H](C)CCCC(C)C)C5)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is HNCUUWMSSHJXLF-FIFJLJQSSA-N. The full InChI is InChI=1S/C66H112I2O/c1-45(2)19-17-21-47(5)55-29-31-57-53-27-25-51-43-49(33-37-63(51,7)59(53)35-39-65(55,57)9)61(23-13-11-15-41-67)69-62(24-14-12-16-42-68)50-34-38-64(8)52(44-50)26-28-54-58-32-30-56(48(6)22-18-20-46(3)4)66(58,10)40-36-60(54)64/h25-26,45-50,53-62H,11-24,27-44H2,1-10H3/t47-,48-,49?,50?,53?,54?,55-,56-,57?,58?,59?,60?,61?,62?,63+,64+,65-,66-/m1/s1.
What are the key properties of (10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 1175.43 g/mol, XLogP of 21.05, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 57106859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).