(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

C27H40O5 — CID 89088996

IUPAC(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC=C1C=C([C@H]2CC[C@]3(O)[C@@H]4CC[C@]5(O)C[C@@H](OC(C)C)CC[C@]5(C=O)[C@H]4CC[C@]23C)CO1
InChIInChI=1S/C27H40O5/c1-17(2)32-20-5-10-25(16-28)22-6-9-24(4)21(19-13-18(3)31-15-19)8-12-27(24,30)23(22)7-11-26(25,29)14-20/h13,16-17,20-23,29-30H,3,5-12,14-15H2,1-2,4H3/t20-,21+,22-,23+,24+,25-,26-,27-/m0/s1
InChIKeyRFRMOTNJMWKUTE-MEVSTYLOSA-N
MW444.61 g/mol
LogP4.32
Rot. Bonds4

About (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 89088996) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID89088996
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC=C1C=C([C@H]2CC[C@]3(O)[C@@H]4CC[C@]5(O)C[C@@H](OC(C)C)CC[C@]5(C=O)[C@H]4CC[C@]23C)CO1
InChIInChI=1S/C27H40O5/c1-17(2)32-20-5-10-25(16-28)22-6-9-24(4)21(19-13-18(3)31-15-19)8-12-27(24,30)23(22)7-11-26(25,29)14-20/h13,16-17,20-23,29-30H,3,5-12,14-15H2,1-2,4H3/t20-,21+,22-,23+,24+,25-,26-,27-/m0/s1
InChIKeyRFRMOTNJMWKUTE-MEVSTYLOSA-N
XLogP4.32
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde with MolForge

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Related Compounds

[(3S,5R,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90473958
[(3R,5R,8S,9R,10S,13R,14S,17S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124919602
[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dichloroacetate
CID 145453240
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 124898421
(3R,5R,8S,9R,10S,13S,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 124921356
5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 2862
[2-[[10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethylidene]-iminoazanium
CID 6332431
[2-[[(3S,5S,8R,9R,10R,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium
CID 27441355
[2-[[10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-trimethylazanium bromide
CID 75062490
(5S,8R,9S,10S,13R,14R,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 6713955
5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 163016430
(3S,5R,8S,9R,10S,13R,14S,17S)-5,14-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 124933571

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (CID 89088996) is (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.
What is the SMILES notation for (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The canonical SMILES for (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is C=C1C=C([C@H]2CC[C@]3(O)[C@@H]4CC[C@]5(O)C[C@@H](OC(C)C)CC[C@]5(C=O)[C@H]4CC[C@]23C)CO1.
What is the InChIKey of (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The InChIKey is RFRMOTNJMWKUTE-MEVSTYLOSA-N. The full InChI is InChI=1S/C27H40O5/c1-17(2)32-20-5-10-25(16-28)22-6-9-24(4)21(19-13-18(3)31-15-19)8-12-27(24,30)23(22)7-11-26(25,29)14-20/h13,16-17,20-23,29-30H,3,5-12,14-15H2,1-2,4H3/t20-,21+,22-,23+,24+,25-,26-,27-/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 444.61 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-methylidene-2H-furan-3-yl)-3-propan-2-yloxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 89088996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).