3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one

C38H67NO3 — CID 155049092

IUPAC3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one
SMILESCNCC(=O)C(C)(C)OCCC(C)(C)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
InChIInChI=1S/C38H67NO3/c1-26(2)12-11-13-27(3)31-16-17-32-30-15-14-28-24-29(18-20-37(28,8)33(30)19-21-38(31,32)9)42-35(4,5)22-23-41-36(6,7)34(40)25-39-10/h14,26-27,29-33,39H,11-13,15-25H2,1-10H3/t27-,29+,30?,31-,32?,33?,37+,38-/m1/s1
InChIKeyFMFPDMIDZZODOJ-SQSFTBHRSA-N
MW585.96 g/mol
LogP9.17
Rot. Bonds14

About 3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one

3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one (PubChem CID 155049092) has the molecular formula C38H67NO3 and a molecular weight of 585.96 g/mol. Its IUPAC name is 3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one.

Molecular Properties

Compound Name3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one
PubChem CID155049092
Molecular FormulaC38H67NO3
Molecular Weight585.96 g/mol
Exact Mass585.51
IUPAC Name3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one
SMILESCNCC(=O)C(C)(C)OCCC(C)(C)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
InChIInChI=1S/C38H67NO3/c1-26(2)12-11-13-27(3)31-16-17-32-30-15-14-28-24-29(18-20-37(28,8)33(30)19-21-38(31,32)9)42-35(4,5)22-23-41-36(6,7)34(40)25-39-10/h14,26-27,29-33,39H,11-13,15-25H2,1-10H3/t27-,29+,30?,31-,32?,33?,37+,38-/m1/s1
InChIKeyFMFPDMIDZZODOJ-SQSFTBHRSA-N
XLogP9.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.96
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one with MolForge

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Related Compounds

(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142411432
4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate
CID 134312292
[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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
CID 112758562
[(3S,8R,9R,10R,13R,14R,17R)-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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
CID 124746339
[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] N-(4,4-dimethylpentyl)carbamate
CID 145157363
[(3S,10R,13R)-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] acetate
CID 6427285
[(10R,13R)-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] acetate
CID 167169582
[(3S,10R,13R)-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] hydrogen carbonate
CID 147841236
[(3R,8S,9S,10R,13R,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] acetate
CID 124900534
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
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
[(3S,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] N-ethylcarbamate
CID 155049096

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one?
The IUPAC name of 3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one (CID 155049092) is 3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one.
What is the SMILES notation for 3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one?
The canonical SMILES for 3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one is CNCC(=O)C(C)(C)OCCC(C)(C)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.
What is the InChIKey of 3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one?
The InChIKey is FMFPDMIDZZODOJ-SQSFTBHRSA-N. The full InChI is InChI=1S/C38H67NO3/c1-26(2)12-11-13-27(3)31-16-17-32-30-15-14-28-24-29(18-20-37(28,8)33(30)19-21-38(31,32)9)42-35(4,5)22-23-41-36(6,7)34(40)25-39-10/h14,26-27,29-33,39H,11-13,15-25H2,1-10H3/t27-,29+,30?,31-,32?,33?,37+,38-/m1/s1.
What are the key properties of 3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one?
3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one has a molecular weight of 585.96 g/mol, XLogP of 9.17, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3S,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]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one is sourced from PubChem (CID 155049092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).