(E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one

C30H41NO4 — CID 45483869

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)[C@H]2CC[C@H]3[C@H]4[C@H]([C@H](O)C[C@]23C)[C@@]2(C)CC[C@H](O)CC2=C[C@H]4O)cc1
InChIInChI=1S/C30H41NO4/c1-29-14-13-21(32)15-19(29)16-25(34)27-23-11-10-22(30(23,2)17-26(35)28(27)29)24(33)12-7-18-5-8-20(9-6-18)31(3)4/h5-9,12,16,21-23,25-28,32,34-35H,10-11,13-15,17H2,1-4H3/b12-7+/t21-,22+,23-,25+,26+,27+,28-,29-,30+/m0/s1
InChIKeySLAXDYACQWEBQP-DUNSKMBHSA-N
MW479.66 g/mol
LogP4.22
Rot. Bonds4

About (E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one (PubChem CID 45483869) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
PubChem CID45483869
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)[C@H]2CC[C@H]3[C@H]4[C@H]([C@H](O)C[C@]23C)[C@@]2(C)CC[C@H](O)CC2=C[C@H]4O)cc1
InChIInChI=1S/C30H41NO4/c1-29-14-13-21(32)15-19(29)16-25(34)27-23-11-10-22(30(23,2)17-26(35)28(27)29)24(33)12-7-18-5-8-20(9-6-18)31(3)4/h5-9,12,16,21-23,25-28,32,34-35H,10-11,13-15,17H2,1-4H3/b12-7+/t21-,22+,23-,25+,26+,27+,28-,29-,30+/m0/s1
InChIKeySLAXDYACQWEBQP-DUNSKMBHSA-N
XLogP4.22
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one with MolForge

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1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one (CID 45483869) is (E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)[C@H]2CC[C@H]3[C@H]4[C@H]([C@H](O)C[C@]23C)[C@@]2(C)CC[C@H](O)CC2=C[C@H]4O)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?
The InChIKey is SLAXDYACQWEBQP-DUNSKMBHSA-N. The full InChI is InChI=1S/C30H41NO4/c1-29-14-13-21(32)15-19(29)16-25(34)27-23-11-10-22(30(23,2)17-26(35)28(27)29)24(33)12-7-18-5-8-20(9-6-18)31(3)4/h5-9,12,16,21-23,25-28,32,34-35H,10-11,13-15,17H2,1-4H3/b12-7+/t21-,22+,23-,25+,26+,27+,28-,29-,30+/m0/s1.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one has a molecular weight of 479.66 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one is sourced from PubChem (CID 45483869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).