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

C33H54O6 — CID 155519615

IUPAC(5R,7R,8S,9S,10S,11S,14S)-7,11-dihydroxy-17-[(2R)-1-[(4S,5R)-5-(2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H](C[C@@H]1OC(C)(C)O[C@H]1C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@]3(C)[C@@]2(C)CC1
InChIInChI=1S/C33H54O6/c1-18(15-22-27(29(4,5)37)39-30(6,7)38-22)19-11-14-32(9)20(19)16-21(34)26-31(8)13-12-24(35)28(2,3)23(31)17-25(36)33(26,32)10/h18,21-23,25-27,34,36-37H,11-17H2,1-10H3/t18-,21+,22+,23+,25-,26+,27-,31+,32+,33+/m1/s1
InChIKeyIFLAQKQHPAEAHV-KCZPHHSRSA-N
MW546.79 g/mol
LogP5.56
Rot. Bonds4

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

(5R,7R,8S,9S,10S,11S,14S)-7,11-dihydroxy-17-[(2R)-1-[(4S,5R)-5-(2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 155519615) has the molecular formula C33H54O6 and a molecular weight of 546.79 g/mol. Its IUPAC name is (5R,7R,8S,9S,10S,11S,14S)-7,11-dihydroxy-17-[(2R)-1-[(4S,5R)-5-(2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-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,7R,8S,9S,10S,11S,14S)-7,11-dihydroxy-17-[(2R)-1-[(4S,5R)-5-(2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID155519615
Molecular FormulaC33H54O6
Molecular Weight546.79 g/mol
Exact Mass546.39
IUPAC Name(5R,7R,8S,9S,10S,11S,14S)-7,11-dihydroxy-17-[(2R)-1-[(4S,5R)-5-(2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H](C[C@@H]1OC(C)(C)O[C@H]1C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@]3(C)[C@@]2(C)CC1
InChIInChI=1S/C33H54O6/c1-18(15-22-27(29(4,5)37)39-30(6,7)38-22)19-11-14-32(9)20(19)16-21(34)26-31(8)13-12-24(35)28(2,3)23(31)17-25(36)33(26,32)10/h18,21-23,25-27,34,36-37H,11-17H2,1-10H3/t18-,21+,22+,23+,25-,26+,27-,31+,32+,33+/m1/s1
InChIKeyIFLAQKQHPAEAHV-KCZPHHSRSA-N
XLogP5.56
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,7R,8S,9S,10S,11S,14S)-7,11-dihydroxy-17-[(2R)-1-[(4S,5R)-5-(2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-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,7R,8S,9S,10S,11S,14S)-7,11-dihydroxy-17-[(2R)-1-[(4S,5R)-5-(2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-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,7R,8S,9S,10S,11S,14S)-7,11-dihydroxy-17-[(2R)-1-[(4S,5R)-5-(2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 155519615) is (5R,7R,8S,9S,10S,11S,14S)-7,11-dihydroxy-17-[(2R)-1-[(4S,5R)-5-(2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-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,7R,8S,9S,10S,11S,14S)-7,11-dihydroxy-17-[(2R)-1-[(4S,5R)-5-(2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-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,7R,8S,9S,10S,11S,14S)-7,11-dihydroxy-17-[(2R)-1-[(4S,5R)-5-(2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@H](C[C@@H]1OC(C)(C)O[C@H]1C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@]3(C)[C@@]2(C)CC1.
What is the InChIKey of (5R,7R,8S,9S,10S,11S,14S)-7,11-dihydroxy-17-[(2R)-1-[(4S,5R)-5-(2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is IFLAQKQHPAEAHV-KCZPHHSRSA-N. The full InChI is InChI=1S/C33H54O6/c1-18(15-22-27(29(4,5)37)39-30(6,7)38-22)19-11-14-32(9)20(19)16-21(34)26-31(8)13-12-24(35)28(2,3)23(31)17-25(36)33(26,32)10/h18,21-23,25-27,34,36-37H,11-17H2,1-10H3/t18-,21+,22+,23+,25-,26+,27-,31+,32+,33+/m1/s1.
What are the key properties of (5R,7R,8S,9S,10S,11S,14S)-7,11-dihydroxy-17-[(2R)-1-[(4S,5R)-5-(2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(5R,7R,8S,9S,10S,11S,14S)-7,11-dihydroxy-17-[(2R)-1-[(4S,5R)-5-(2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-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 546.79 g/mol, XLogP of 5.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,8S,9S,10S,11S,14S)-7,11-dihydroxy-17-[(2R)-1-[(4S,5R)-5-(2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-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 155519615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).