(3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol

C33H60O4Si — CID 67609465

IUPAC(3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol
SMILESCOCO[C@H]1CC[C@]2(C)C3CC[C@]4(C)C([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CC[C@H]4C3=C[C@H](O)[C@H]2C1
InChIInChI=1S/C33H60O4Si/c1-21(2)38(22(3)4,23(5)6)37-19-24(7)27-11-12-28-26-18-31(34)30-17-25(36-20-35-10)13-15-33(30,9)29(26)14-16-32(27,28)8/h18,21-25,27-31,34H,11-17,19-20H2,1-10H3/t24-,25+,27?,28+,29?,30-,31+,32-,33-/m1/s1
InChIKeyPTMPQTMYQURSAY-MCFUSUSBSA-N
MW548.93 g/mol
LogP8.35
Rot. Bonds10

About (3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol

(3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol (PubChem CID 67609465) has the molecular formula C33H60O4Si and a molecular weight of 548.93 g/mol. Its IUPAC name is (3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol.

Molecular Properties

Compound Name(3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol
PubChem CID67609465
Molecular FormulaC33H60O4Si
Molecular Weight548.93 g/mol
Exact Mass548.43
IUPAC Name(3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol
SMILESCOCO[C@H]1CC[C@]2(C)C3CC[C@]4(C)C([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CC[C@H]4C3=C[C@H](O)[C@H]2C1
InChIInChI=1S/C33H60O4Si/c1-21(2)38(22(3)4,23(5)6)37-19-24(7)27-11-12-28-26-18-31(34)30-17-25(36-20-35-10)13-15-33(30,9)29(26)14-16-32(27,28)8/h18,21-25,27-31,34H,11-17,19-20H2,1-10H3/t24-,25+,27?,28+,29?,30-,31+,32-,33-/m1/s1
InChIKeyPTMPQTMYQURSAY-MCFUSUSBSA-N
XLogP8.35
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.93
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol?
The IUPAC name of (3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol (CID 67609465) is (3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol.
What is the SMILES notation for (3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol?
The canonical SMILES for (3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol is COCO[C@H]1CC[C@]2(C)C3CC[C@]4(C)C([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CC[C@H]4C3=C[C@H](O)[C@H]2C1.
What is the InChIKey of (3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol?
The InChIKey is PTMPQTMYQURSAY-MCFUSUSBSA-N. The full InChI is InChI=1S/C33H60O4Si/c1-21(2)38(22(3)4,23(5)6)37-19-24(7)27-11-12-28-26-18-31(34)30-17-25(36-20-35-10)13-15-33(30,9)29(26)14-16-32(27,28)8/h18,21-25,27-31,34H,11-17,19-20H2,1-10H3/t24-,25+,27?,28+,29?,30-,31+,32-,33-/m1/s1.
What are the key properties of (3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol?
(3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol has a molecular weight of 548.93 g/mol, XLogP of 8.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol is sourced from PubChem (CID 67609465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).