Secalciferol

Name: Secalciferol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₇H₄₄O₃ — CID 5283748

💊View drug profile → secalciferol

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12

InChIInChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1

InChIKeyFCKJYANJHNLEEP-XRWYNYHCSA-N

MW416.65 g/mol

LogP5.70

Rot. Bonds6

About Secalciferol

Secalciferol (PubChem CID 5283748) has the molecular formula C₂₇H₄₄O₃ and a molecular weight of 416.65 g/mol. Its IUPAC name is (3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol.

Molecular Properties

Compound Name	Secalciferol
PubChem CID	5283748
Molecular Formula	C₂₇H₄₄O₃
Molecular Weight	416.65 g/mol
Exact Mass	416.33
IUPAC Name	(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
SMILES	C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12
InChI	InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1
InChIKey	FCKJYANJHNLEEP-XRWYNYHCSA-N
XLogP	5.70
TPSA	60.69 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.65
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Secalciferol?

The IUPAC name of Secalciferol (CID 5283748) is (3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol.

What is the SMILES notation for Secalciferol?

The canonical SMILES for Secalciferol is C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12.

What is the InChIKey of Secalciferol?

The InChIKey is FCKJYANJHNLEEP-XRWYNYHCSA-N. The full InChI is InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1.

What are the key properties of Secalciferol?

Secalciferol has a molecular weight of 416.65 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Secalciferol is sourced from PubChem (CID 5283748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: S · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 5283748 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 2426 — approved-drug record (CC BY-SA 4.0)

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