ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate

C29H42O4 — CID 159299652

IUPACethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](C)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C
InChIInChI=1S/C29H42O4/c1-7-32-27(31)13-8-19(3)23-11-12-24-22-10-9-21-16-18(2)14-15-28(21,5)25(22)17-26(29(23,24)6)33-20(4)30/h8-9,11,13,18-19,22,24-26H,7,10,12,14-17H2,1-6H3/b13-8+/t18-,19+,22-,24-,25-,26+,28-,29+/m0/s1
InChIKeyXRZHBHZAPHNPEN-KCHBCONGSA-N
MW454.65 g/mol
LogP6.42
Rot. Bonds5

About ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate

ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate (PubChem CID 159299652) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
PubChem CID159299652
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Nameethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](C)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C
InChIInChI=1S/C29H42O4/c1-7-32-27(31)13-8-19(3)23-11-12-24-22-10-9-21-16-18(2)14-15-28(21,5)25(22)17-26(29(23,24)6)33-20(4)30/h8-9,11,13,18-19,22,24-26H,7,10,12,14-17H2,1-6H3/b13-8+/t18-,19+,22-,24-,25-,26+,28-,29+/m0/s1
InChIKeyXRZHBHZAPHNPEN-KCHBCONGSA-N
XLogP6.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate (CID 159299652) is ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate is CCOC(=O)/C=C/[C@@H](C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](C)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C.
What is the InChIKey of ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate?
The InChIKey is XRZHBHZAPHNPEN-KCHBCONGSA-N. The full InChI is InChI=1S/C29H42O4/c1-7-32-27(31)13-8-19(3)23-11-12-24-22-10-9-21-16-18(2)14-15-28(21,5)25(22)17-26(29(23,24)6)33-20(4)30/h8-9,11,13,18-19,22,24-26H,7,10,12,14-17H2,1-6H3/b13-8+/t18-,19+,22-,24-,25-,26+,28-,29+/m0/s1.
What are the key properties of ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate?
ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate has a molecular weight of 454.65 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate is sourced from PubChem (CID 159299652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).