(3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C36H54ClO3P — CID 139425475

IUPAC(3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OP(=O)(Cl)Oc2ccccc2)C(C)(C)C1CC3
InChIInChI=1S/C36H54ClO3P/c1-25(2)13-12-14-26(3)28-19-23-36(8)30-17-18-31-33(4,5)32(40-41(37,38)39-27-15-10-9-11-16-27)21-22-34(31,6)29(30)20-24-35(28,36)7/h9-11,13,15-16,26,28,31-32H,12,14,17-24H2,1-8H3/t26-,28-,31?,32+,34-,35-,36+,41?/m1/s1
InChIKeyYKICNTYDHFFVHK-ORPFHZIQSA-N
MW601.25 g/mol
LogP11.93
Rot. Bonds8

About (3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

(3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 139425475) has the molecular formula C36H54ClO3P and a molecular weight of 601.25 g/mol. Its IUPAC name is (3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID139425475
Molecular FormulaC36H54ClO3P
Molecular Weight601.25 g/mol
Exact Mass600.35
IUPAC Name(3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OP(=O)(Cl)Oc2ccccc2)C(C)(C)C1CC3
InChIInChI=1S/C36H54ClO3P/c1-25(2)13-12-14-26(3)28-19-23-36(8)30-17-18-31-33(4,5)32(40-41(37,38)39-27-15-10-9-11-16-27)21-22-34(31,6)29(30)20-24-35(28,36)7/h9-11,13,15-16,26,28,31-32H,12,14,17-24H2,1-8H3/t26-,28-,31?,32+,34-,35-,36+,41?/m1/s1
InChIKeyYKICNTYDHFFVHK-ORPFHZIQSA-N
XLogP11.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.25
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 139425475) is (3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OP(=O)(Cl)Oc2ccccc2)C(C)(C)C1CC3.
What is the InChIKey of (3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is YKICNTYDHFFVHK-ORPFHZIQSA-N. The full InChI is InChI=1S/C36H54ClO3P/c1-25(2)13-12-14-26(3)28-19-23-36(8)30-17-18-31-33(4,5)32(40-41(37,38)39-27-15-10-9-11-16-27)21-22-34(31,6)29(30)20-24-35(28,36)7/h9-11,13,15-16,26,28,31-32H,12,14,17-24H2,1-8H3/t26-,28-,31?,32+,34-,35-,36+,41?/m1/s1.
What are the key properties of (3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
(3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 601.25 g/mol, XLogP of 11.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,13R,14R,17R)-3-[chloro(phenoxy)phosphoryl]oxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 139425475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).