methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate

C31H48O4 — CID 134139690

IUPACmethyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
SMILESCOC(=O)[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(CCC(=O)[C@]4(C)CO)[C@H]3CC[C@@]12C
InChIInChI=1S/C31H48O4/c1-20(2)9-8-10-21(27(34)35-7)22-13-17-31(6)24-11-12-25-28(3,23(24)14-18-30(22,31)5)16-15-26(33)29(25,4)19-32/h9,11,21-23,25,32H,8,10,12-19H2,1-7H3/t21-,22-,23-,25+,28+,29+,30-,31+/m0/s1
InChIKeyATBYRKMQOWDJFO-ZAGSNODCSA-N
MW484.72 g/mol
LogP6.67
Rot. Bonds6

About methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate

methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate (PubChem CID 134139690) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
PubChem CID134139690
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Namemethyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
SMILESCOC(=O)[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(CCC(=O)[C@]4(C)CO)[C@H]3CC[C@@]12C
InChIInChI=1S/C31H48O4/c1-20(2)9-8-10-21(27(34)35-7)22-13-17-31(6)24-11-12-25-28(3,23(24)14-18-30(22,31)5)16-15-26(33)29(25,4)19-32/h9,11,21-23,25,32H,8,10,12-19H2,1-7H3/t21-,22-,23-,25+,28+,29+,30-,31+/m0/s1
InChIKeyATBYRKMQOWDJFO-ZAGSNODCSA-N
XLogP6.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate?
The IUPAC name of methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate (CID 134139690) is methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate.
What is the SMILES notation for methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate?
The canonical SMILES for methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate is COC(=O)[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(CCC(=O)[C@]4(C)CO)[C@H]3CC[C@@]12C.
What is the InChIKey of methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate?
The InChIKey is ATBYRKMQOWDJFO-ZAGSNODCSA-N. The full InChI is InChI=1S/C31H48O4/c1-20(2)9-8-10-21(27(34)35-7)22-13-17-31(6)24-11-12-25-28(3,23(24)14-18-30(22,31)5)16-15-26(33)29(25,4)19-32/h9,11,21-23,25,32H,8,10,12-19H2,1-7H3/t21-,22-,23-,25+,28+,29+,30-,31+/m0/s1.
What are the key properties of methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate?
methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate has a molecular weight of 484.72 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate is sourced from PubChem (CID 134139690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).