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

C44H60O — CID 140936673

IUPAC(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=c1ccc2cccc3ccc(CCCO[C@@H]4CC[C@]5(C)C(=CC[C@@H]6[C@H]7CC[C@@H]([C@@H](C)CCCC(C)C)[C@]7(C)CC[C@H]65)C4)c1c32
InChIInChI=1S/C44H60O/c1-29(2)10-7-11-30(3)38-21-22-39-37-20-19-35-28-36(23-25-43(35,5)40(37)24-26-44(38,39)6)45-27-9-14-32-17-18-34-13-8-12-33-16-15-31(4)41(32)42(33)34/h8,12-13,15-19,29-30,36-40H,4,7,9-11,14,20-28H2,1-3,5-6H3/t30-,36+,37+,38-,39+,40+,43+,44-/m0/s1
InChIKeyDPAZRBMXUOBXNC-SGEBBEGTSA-N
MW604.96 g/mol
LogP11.48
Rot. Bonds10

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

(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 140936673) has the molecular formula C44H60O and a molecular weight of 604.96 g/mol. Its IUPAC name is (3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID140936673
Molecular FormulaC44H60O
Molecular Weight604.96 g/mol
Exact Mass604.46
IUPAC Name(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=c1ccc2cccc3ccc(CCCO[C@@H]4CC[C@]5(C)C(=CC[C@@H]6[C@H]7CC[C@@H]([C@@H](C)CCCC(C)C)[C@]7(C)CC[C@H]65)C4)c1c32
InChIInChI=1S/C44H60O/c1-29(2)10-7-11-30(3)38-21-22-39-37-20-19-35-28-36(23-25-43(35,5)40(37)24-26-44(38,39)6)45-27-9-14-32-17-18-34-13-8-12-33-16-15-31(4)41(32)42(33)34/h8,12-13,15-19,29-30,36-40H,4,7,9-11,14,20-28H2,1-3,5-6H3/t30-,36+,37+,38-,39+,40+,43+,44-/m0/s1
InChIKeyDPAZRBMXUOBXNC-SGEBBEGTSA-N
XLogP11.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.96
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-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

N-[2-[2-[[(3R,8R,9R,10S,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]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine
CID 140936657
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(3-methylbutoxy)-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99567735
[(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] 10-pyren-1-yldecanoate
CID 54259237
8-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octane-1-thiol
CID 129026960
(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 58232681
2-[[(3R,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]ethanol
CID 99574416
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99573198
2-[[(3S,14S)-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]ethanol
CID 148672356
8-[[(3R,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]oxy]octan-1-ol
CID 67956785
15-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylpentadecan-1-amine
CID 129026951
8-[[(8S,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]oxy]octan-1-ol
CID 121298106
4-[[(3S,8S,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]butan-1-ol
CID 70876511

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 140936673) is (3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C=c1ccc2cccc3ccc(CCCO[C@@H]4CC[C@]5(C)C(=CC[C@@H]6[C@H]7CC[C@@H]([C@@H](C)CCCC(C)C)[C@]7(C)CC[C@H]65)C4)c1c32.
What is the InChIKey of (3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is DPAZRBMXUOBXNC-SGEBBEGTSA-N. The full InChI is InChI=1S/C44H60O/c1-29(2)10-7-11-30(3)38-21-22-39-37-20-19-35-28-36(23-25-43(35,5)40(37)24-26-44(38,39)6)45-27-9-14-32-17-18-34-13-8-12-33-16-15-31(4)41(32)42(33)34/h8,12-13,15-19,29-30,36-40H,4,7,9-11,14,20-28H2,1-3,5-6H3/t30-,36+,37+,38-,39+,40+,43+,44-/m0/s1.
What are the key properties of (3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 604.96 g/mol, XLogP of 11.48, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[3-(9-methylidenephenalen-1-yl)propoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 140936673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).