(3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal

C27H46O — CID 89137191

IUPAC(3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal
SMILESC[C@H](CC=O)C1CC[C@@]2(C)C3CCC4C(C)(C)[C@@H](C)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C27H46O/c1-18(13-17-28)20-11-15-27(7)22-8-9-23-24(3,4)19(2)10-14-25(23,5)21(22)12-16-26(20,27)6/h17-23H,8-16H2,1-7H3/t18-,19+,20?,21?,22?,23?,25-,26-,27+/m1/s1
InChIKeyGQUXKOZAEVEORE-HSVPICGOSA-N
MW386.66 g/mol
LogP7.53
Rot. Bonds3

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

(3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal (PubChem CID 89137191) has the molecular formula C27H46O and a molecular weight of 386.66 g/mol. Its IUPAC name is (3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal.

Molecular Properties

Compound Name(3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal
PubChem CID89137191
Molecular FormulaC27H46O
Molecular Weight386.66 g/mol
Exact Mass386.35
IUPAC Name(3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal
SMILESC[C@H](CC=O)C1CC[C@@]2(C)C3CCC4C(C)(C)[C@@H](C)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C27H46O/c1-18(13-17-28)20-11-15-27(7)22-8-9-23-24(3,4)19(2)10-14-25(23,5)21(22)12-16-26(20,27)6/h17-23H,8-16H2,1-7H3/t18-,19+,20?,21?,22?,23?,25-,26-,27+/m1/s1
InChIKeyGQUXKOZAEVEORE-HSVPICGOSA-N
XLogP7.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal?
The IUPAC name of (3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal (CID 89137191) is (3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal.
What is the SMILES notation for (3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal?
The canonical SMILES for (3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal is C[C@H](CC=O)C1CC[C@@]2(C)C3CCC4C(C)(C)[C@@H](C)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal?
The InChIKey is GQUXKOZAEVEORE-HSVPICGOSA-N. The full InChI is InChI=1S/C27H46O/c1-18(13-17-28)20-11-15-27(7)22-8-9-23-24(3,4)19(2)10-14-25(23,5)21(22)12-16-26(20,27)6/h17-23H,8-16H2,1-7H3/t18-,19+,20?,21?,22?,23?,25-,26-,27+/m1/s1.
What are the key properties of (3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal?
(3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal has a molecular weight of 386.66 g/mol, XLogP of 7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal is sourced from PubChem (CID 89137191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).