(7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C38H56O7 — CID 146358380

IUPAC(7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCOCCOCCOCCOCCCOCc4ccccc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C38H56O7/c1-38-16-15-34-33-12-11-32(39)27-31(33)26-30(37(34)35(38)13-14-36(38)40)10-5-6-17-41-20-22-43-24-25-44-23-21-42-18-7-19-45-28-29-8-3-2-4-9-29/h2-4,8-9,11-12,27,30,34-37,39-40H,5-7,10,13-26,28H2,1H3/t30-,34-,35+,36+,37-,38+/m1/s1
InChIKeyHOKNQPHGJOSRLJ-OAIRKJHNSA-N
MW624.86 g/mol
LogP6.68
Rot. Bonds20

About (7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 146358380) has the molecular formula C38H56O7 and a molecular weight of 624.86 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID146358380
Molecular FormulaC38H56O7
Molecular Weight624.86 g/mol
Exact Mass624.40
IUPAC Name(7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCOCCOCCOCCOCCCOCc4ccccc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C38H56O7/c1-38-16-15-34-33-12-11-32(39)27-31(33)26-30(37(34)35(38)13-14-36(38)40)10-5-6-17-41-20-22-43-24-25-44-23-21-42-18-7-19-45-28-29-8-3-2-4-9-29/h2-4,8-9,11-12,27,30,34-37,39-40H,5-7,10,13-26,28H2,1H3/t30-,34-,35+,36+,37-,38+/m1/s1
InChIKeyHOKNQPHGJOSRLJ-OAIRKJHNSA-N
XLogP6.68
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.86
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

2-[2-[2-[4-[(7R,8R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetic acid
CID 138612080
(7R,8R,9S,13S,14S,17S)-13-methyl-7-undec-10-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 14280045
(7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 90287714
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
(7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 118443903
9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate
CID 89029768
N-butyl-11-[(7R,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
CID 118525844
(7R,8R,9S,13S,14R,17S)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 125117280
(7S,8S,9S,13S,14S,17R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124840303
(7R,8R,13S,14R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 155301605
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-7-(11-hydroxyundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 15895013
5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate
CID 22941788

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 146358380) is (7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCOCCOCCOCCOCCCOCc4ccccc4)[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is HOKNQPHGJOSRLJ-OAIRKJHNSA-N. The full InChI is InChI=1S/C38H56O7/c1-38-16-15-34-33-12-11-32(39)27-31(33)26-30(37(34)35(38)13-14-36(38)40)10-5-6-17-41-20-22-43-24-25-44-23-21-42-18-7-19-45-28-29-8-3-2-4-9-29/h2-4,8-9,11-12,27,30,34-37,39-40H,5-7,10,13-26,28H2,1H3/t30-,34-,35+,36+,37-,38+/m1/s1.
What are the key properties of (7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 624.86 g/mol, XLogP of 6.68, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 146358380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).