4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde

C30H36O5 — CID 89395941

IUPAC4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(C=O)cc3)C[C@@]21C)OCCO5
InChIInChI=1S/C30H36O5/c1-3-11-29(33)13-9-24-22-8-12-28(32)19-30(34-15-16-35-30)14-10-25(28)26(22)23(17-27(24,29)2)21-6-4-20(18-31)5-7-21/h4-7,18,22-24,32-33H,8-10,12-17,19H2,1-2H3/t22-,23+,24-,27-,28+,29-/m0/s1
InChIKeyYVJDKEUQCWMERG-HTWSSZDYSA-N
MW476.61 g/mol
LogP4.52
Rot. Bonds2

About 4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde

4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde (PubChem CID 89395941) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is 4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde.

Molecular Properties

Compound Name4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde
PubChem CID89395941
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(C=O)cc3)C[C@@]21C)OCCO5
InChIInChI=1S/C30H36O5/c1-3-11-29(33)13-9-24-22-8-12-28(32)19-30(34-15-16-35-30)14-10-25(28)26(22)23(17-27(24,29)2)21-6-4-20(18-31)5-7-21/h4-7,18,22-24,32-33H,8-10,12-17,19H2,1-2H3/t22-,23+,24-,27-,28+,29-/m0/s1
InChIKeyYVJDKEUQCWMERG-HTWSSZDYSA-N
XLogP4.52
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde?
The IUPAC name of 4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde (CID 89395941) is 4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde.
What is the SMILES notation for 4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde?
The canonical SMILES for 4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde is CC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(C=O)cc3)C[C@@]21C)OCCO5.
What is the InChIKey of 4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde?
The InChIKey is YVJDKEUQCWMERG-HTWSSZDYSA-N. The full InChI is InChI=1S/C30H36O5/c1-3-11-29(33)13-9-24-22-8-12-28(32)19-30(34-15-16-35-30)14-10-25(28)26(22)23(17-27(24,29)2)21-6-4-20(18-31)5-7-21/h4-7,18,22-24,32-33H,8-10,12-17,19H2,1-2H3/t22-,23+,24-,27-,28+,29-/m0/s1.
What are the key properties of 4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde?
4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde has a molecular weight of 476.61 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde is sourced from PubChem (CID 89395941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).