(3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol

C30H48O2 — CID 139585223

IUPAC(3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)=CCC/C(C)=C1/CC[C@@]2(C)[C@H]1CC[C@H]1[C@@]3(C)C=C[C@H](O)[C@](C)(CO)[C@@H]3CC[C@@]12C
InChIInChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-13-17-29(6)23(22)11-12-25-27(4)16-15-26(32)28(5,19-31)24(27)14-18-30(25,29)7/h9,15-16,23-26,31-32H,8,10-14,17-19H2,1-7H3/b22-21-/t23-,24+,25-,26-,27-,28+,29-,30-/m0/s1
InChIKeyMTIYOZFYDLUWDQ-GNYNZBLASA-N
MW440.71 g/mol
LogP7.23
Rot. Bonds4

About (3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol

(3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 139585223) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID139585223
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)=CCC/C(C)=C1/CC[C@@]2(C)[C@H]1CC[C@H]1[C@@]3(C)C=C[C@H](O)[C@](C)(CO)[C@@H]3CC[C@@]12C
InChIInChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-13-17-29(6)23(22)11-12-25-27(4)16-15-26(32)28(5,19-31)24(27)14-18-30(25,29)7/h9,15-16,23-26,31-32H,8,10-14,17-19H2,1-7H3/b22-21-/t23-,24+,25-,26-,27-,28+,29-,30-/m0/s1
InChIKeyMTIYOZFYDLUWDQ-GNYNZBLASA-N
XLogP7.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol (CID 139585223) is (3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol is CC(C)=CCC/C(C)=C1/CC[C@@]2(C)[C@H]1CC[C@H]1[C@@]3(C)C=C[C@H](O)[C@](C)(CO)[C@@H]3CC[C@@]12C.
What is the InChIKey of (3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is MTIYOZFYDLUWDQ-GNYNZBLASA-N. The full InChI is InChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-13-17-29(6)23(22)11-12-25-27(4)16-15-26(32)28(5,19-31)24(27)14-18-30(25,29)7/h9,15-16,23-26,31-32H,8,10-14,17-19H2,1-7H3/b22-21-/t23-,24+,25-,26-,27-,28+,29-,30-/m0/s1.
What are the key properties of (3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol?
(3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 440.71 g/mol, XLogP of 7.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 139585223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).