methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate

C31H50O2 — CID 163001545

IUPACmethyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESC=C(C)[C@H]1C[C@H](C(=O)OC)C(C)(C)[C@@H]2CC[C@]3(C)[C@@H](CC[C@@]4(C)[C@H](C(=C)C)CC[C@@]43C)[C@@]12C
InChIInChI=1S/C31H50O2/c1-19(2)21-12-17-30(9)28(21,7)15-14-25-29(30,8)16-13-24-27(5,6)23(26(32)33-11)18-22(20(3)4)31(24,25)10/h21-25H,1,3,12-18H2,2,4-11H3/t21-,22+,23+,24-,25+,28-,29+,30-,31-/m0/s1
InChIKeyDLUHNQYRSRXMIN-WWYSUMRESA-N
MW454.74 g/mol
LogP8.23
Rot. Bonds3

About methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate

methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 163001545) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate
PubChem CID163001545
Molecular FormulaC31H50O2
Molecular Weight454.74 g/mol
Exact Mass454.38
IUPAC Namemethyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESC=C(C)[C@H]1C[C@H](C(=O)OC)C(C)(C)[C@@H]2CC[C@]3(C)[C@@H](CC[C@@]4(C)[C@H](C(=C)C)CC[C@@]43C)[C@@]12C
InChIInChI=1S/C31H50O2/c1-19(2)21-12-17-30(9)28(21,7)15-14-25-29(30,8)16-13-24-27(5,6)23(26(32)33-11)18-22(20(3)4)31(24,25)10/h21-25H,1,3,12-18H2,2,4-11H3/t21-,22+,23+,24-,25+,28-,29+,30-,31-/m0/s1
InChIKeyDLUHNQYRSRXMIN-WWYSUMRESA-N
XLogP8.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate?
The IUPAC name of methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate (CID 163001545) is methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate?
The canonical SMILES for methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate is C=C(C)[C@H]1C[C@H](C(=O)OC)C(C)(C)[C@@H]2CC[C@]3(C)[C@@H](CC[C@@]4(C)[C@H](C(=C)C)CC[C@@]43C)[C@@]12C.
What is the InChIKey of methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate?
The InChIKey is DLUHNQYRSRXMIN-WWYSUMRESA-N. The full InChI is InChI=1S/C31H50O2/c1-19(2)21-12-17-30(9)28(21,7)15-14-25-29(30,8)16-13-24-27(5,6)23(26(32)33-11)18-22(20(3)4)31(24,25)10/h21-25H,1,3,12-18H2,2,4-11H3/t21-,22+,23+,24-,25+,28-,29+,30-,31-/m0/s1.
What are the key properties of methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate?
methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 454.74 g/mol, XLogP of 8.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 163001545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).