ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C30H48O5 — CID 155316556

IUPACethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC=C1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(C)CCC(=O)OCC)CC[C@@H]23)[C@@]2(C)CC[C@@H](OCOC)C[C@@H]12
InChIInChI=1S/C30H48O5/c1-7-21-25-17-20(35-18-33-6)13-15-30(25,5)24-14-16-29(4)22(10-11-23(29)27(24)28(21)32)19(3)9-12-26(31)34-8-2/h7,19-20,22-25,27H,8-18H2,1-6H3/t19?,20-,22-,23+,24+,25+,27+,29-,30-/m1/s1
InChIKeyMKDDNLPDPOSVHD-HNYCCREESA-N
MW488.71 g/mol
LogP6.35
Rot. Bonds8

About ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 155316556) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Nameethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID155316556
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Nameethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC=C1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(C)CCC(=O)OCC)CC[C@@H]23)[C@@]2(C)CC[C@@H](OCOC)C[C@@H]12
InChIInChI=1S/C30H48O5/c1-7-21-25-17-20(35-18-33-6)13-15-30(25,5)24-14-16-29(4)22(10-11-23(29)27(24)28(21)32)19(3)9-12-26(31)34-8-2/h7,19-20,22-25,27H,8-18H2,1-6H3/t19?,20-,22-,23+,24+,25+,27+,29-,30-/m1/s1
InChIKeyMKDDNLPDPOSVHD-HNYCCREESA-N
XLogP6.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

ethane;ethyl (4R)-4-[(3R,6Z)-6-ethylidene-10,13-dimethyl-7-oxo-3-propanoyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 153329130
ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 153329171
methyl (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 140795986
methyl (4R)-4-[(5R,6Z,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170113341
benzyl (4R)-4-[(3R,5R,6E,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118992207
benzyl 4-[(6E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 155906865
4-[(3R,6E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 145341183
trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 141497835
(4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154685110
ethyl (4R)-4-[(3R,10S,13R)-3-acetyloxy-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 139366122
(4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 134546556
ethyl (4R)-4-[(5R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162639955

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 155316556) is ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CC=C1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(C)CCC(=O)OCC)CC[C@@H]23)[C@@]2(C)CC[C@@H](OCOC)C[C@@H]12.
What is the InChIKey of ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is MKDDNLPDPOSVHD-HNYCCREESA-N. The full InChI is InChI=1S/C30H48O5/c1-7-21-25-17-20(35-18-33-6)13-15-30(25,5)24-14-16-29(4)22(10-11-23(29)27(24)28(21)32)19(3)9-12-26(31)34-8-2/h7,19-20,22-25,27H,8-18H2,1-6H3/t19?,20-,22-,23+,24+,25+,27+,29-,30-/m1/s1.
What are the key properties of ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 488.71 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 155316556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).