(5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

C33H52O4 — CID 155520673

IUPAC(5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C(C)[C@@H]1OC(C)(C)O[C@H]1C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIInChI=1S/C33H52O4/c1-19(2)27-24(36-30(6,7)37-27)17-20(3)21-11-15-32(9)22(21)18-23(34)28-31(8)14-13-26(35)29(4,5)25(31)12-16-33(28,32)10/h20,23-25,27-28,34H,1,11-18H2,2-10H3/t20-,23+,24+,25+,27+,28+,31+,32+,33+/m1/s1
InChIKeyBNYNGFKIIHDIHN-YVGIYQAHSA-N
MW512.78 g/mol
LogP7.40
Rot. Bonds4

About (5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

(5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 155520673) has the molecular formula C33H52O4 and a molecular weight of 512.78 g/mol. Its IUPAC name is (5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID155520673
Molecular FormulaC33H52O4
Molecular Weight512.78 g/mol
Exact Mass512.39
IUPAC Name(5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C(C)[C@@H]1OC(C)(C)O[C@H]1C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
InChIInChI=1S/C33H52O4/c1-19(2)27-24(36-30(6,7)37-27)17-20(3)21-11-15-32(9)22(21)18-23(34)28-31(8)14-13-26(35)29(4,5)25(31)12-16-33(28,32)10/h20,23-25,27-28,34H,1,11-18H2,2-10H3/t20-,23+,24+,25+,27+,28+,31+,32+,33+/m1/s1
InChIKeyBNYNGFKIIHDIHN-YVGIYQAHSA-N
XLogP7.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 155520673) is (5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one is C=C(C)[C@@H]1OC(C)(C)O[C@H]1C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1.
What is the InChIKey of (5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BNYNGFKIIHDIHN-YVGIYQAHSA-N. The full InChI is InChI=1S/C33H52O4/c1-19(2)27-24(36-30(6,7)37-27)17-20(3)21-11-15-32(9)22(21)18-23(34)28-31(8)14-13-26(35)29(4,5)25(31)12-16-33(28,32)10/h20,23-25,27-28,34H,1,11-18H2,2-10H3/t20-,23+,24+,25+,27+,28+,31+,32+,33+/m1/s1.
What are the key properties of (5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 512.78 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S,10S,11S,14R)-17-[(2R)-1-[(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 155520673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).