[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane

C31H54OSi — CID 53306880

IUPAC[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane
SMILESC=C(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H54OSi/c1-20(2)27-13-14-28-26-12-11-24-19-25(32-33(21(3)4,22(5)6)23(7)8)15-17-30(24,9)29(26)16-18-31(27,28)10/h11,21-23,25-29H,1,12-19H2,2-10H3/t25-,26-,27+,28-,29-,30-,31+/m0/s1
InChIKeyMIRMEKAGUMDLRB-GFBGSRHDSA-N
MW470.86 g/mol
LogP9.70
Rot. Bonds6

About [(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane

[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane (PubChem CID 53306880) has the molecular formula C31H54OSi and a molecular weight of 470.86 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane
PubChem CID53306880
Molecular FormulaC31H54OSi
Molecular Weight470.86 g/mol
Exact Mass470.39
IUPAC Name[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane
SMILESC=C(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H54OSi/c1-20(2)27-13-14-28-26-12-11-24-19-25(32-33(21(3)4,22(5)6)23(7)8)15-17-30(24,9)29(26)16-18-31(27,28)10/h11,21-23,25-29H,1,12-19H2,2-10H3/t25-,26-,27+,28-,29-,30-,31+/m0/s1
InChIKeyMIRMEKAGUMDLRB-GFBGSRHDSA-N
XLogP9.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.86
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane (CID 53306880) is [(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane is C=C(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is MIRMEKAGUMDLRB-GFBGSRHDSA-N. The full InChI is InChI=1S/C31H54OSi/c1-20(2)27-13-14-28-26-12-11-24-19-25(32-33(21(3)4,22(5)6)23(7)8)15-17-30(24,9)29(26)16-18-31(27,28)10/h11,21-23,25-29H,1,12-19H2,2-10H3/t25-,26-,27+,28-,29-,30-,31+/m0/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane?
[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 470.86 g/mol, XLogP of 9.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 53306880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).