(3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol

C33H56O5 — CID 58195970

IUPAC(3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol
SMILESCO[C@H]1C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](CO)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)OC)O1
InChIInChI=1S/C33H56O5/c1-28(2)20(19-34)11-14-30(5)21-12-15-31(6)27(33(8)16-13-25(38-33)29(3,4)37-10)24(36-9)18-32(31,7)22(21)17-23(35)26(28)30/h12,20,22-27,34-35H,11,13-19H2,1-10H3/t20-,22-,23+,24+,25+,26+,27+,30-,31-,32+,33-/m1/s1
InChIKeyFZFFUUNZYSXWLX-MMCTYHMESA-N
MW532.81 g/mol
LogP6.16
Rot. Bonds5

About (3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol

(3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol (PubChem CID 58195970) has the molecular formula C33H56O5 and a molecular weight of 532.81 g/mol. Its IUPAC name is (3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol.

Molecular Properties

Compound Name(3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol
PubChem CID58195970
Molecular FormulaC33H56O5
Molecular Weight532.81 g/mol
Exact Mass532.41
IUPAC Name(3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol
SMILESCO[C@H]1C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](CO)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)OC)O1
InChIInChI=1S/C33H56O5/c1-28(2)20(19-34)11-14-30(5)21-12-15-31(6)27(33(8)16-13-25(38-33)29(3,4)37-10)24(36-9)18-32(31,7)22(21)17-23(35)26(28)30/h12,20,22-27,34-35H,11,13-19H2,1-10H3/t20-,22-,23+,24+,25+,26+,27+,30-,31-,32+,33-/m1/s1
InChIKeyFZFFUUNZYSXWLX-MMCTYHMESA-N
XLogP6.16
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol?
The IUPAC name of (3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol (CID 58195970) is (3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol.
What is the SMILES notation for (3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol?
The canonical SMILES for (3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol is CO[C@H]1C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](CO)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)OC)O1.
What is the InChIKey of (3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol?
The InChIKey is FZFFUUNZYSXWLX-MMCTYHMESA-N. The full InChI is InChI=1S/C33H56O5/c1-28(2)20(19-34)11-14-30(5)21-12-15-31(6)27(33(8)16-13-25(38-33)29(3,4)37-10)24(36-9)18-32(31,7)22(21)17-23(35)26(28)30/h12,20,22-27,34-35H,11,13-19H2,1-10H3/t20-,22-,23+,24+,25+,26+,27+,30-,31-,32+,33-/m1/s1.
What are the key properties of (3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol?
(3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol has a molecular weight of 532.81 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol is sourced from PubChem (CID 58195970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).