(4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one

C27H35NO5 — CID 129235125

IUPAC(4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one
SMILESCC1=CC23CC(C)CC4C([C@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1Oc1ncccc1C)C3=O)C4(C)C
InChIInChI=1S/C27H35NO5/c1-14-9-19-20(25(19,4)5)18-10-17(13-29)21(30)27(32)23(33-24-15(2)7-6-8-28-24)16(3)12-26(27,11-14)22(18)31/h6-8,10,12,14,18-21,23,29-30,32H,9,11,13H2,1-5H3/t14?,18-,19?,20?,21+,23-,26?,27-/m0/s1
InChIKeyRVBGDYCJCYCSRR-ATRHZWKESA-N
MW453.58 g/mol
LogP3.00
Rot. Bonds3

About (4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one

(4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one (PubChem CID 129235125) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is (4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one.

Molecular Properties

Compound Name(4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one
PubChem CID129235125
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name(4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one
SMILESCC1=CC23CC(C)CC4C([C@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1Oc1ncccc1C)C3=O)C4(C)C
InChIInChI=1S/C27H35NO5/c1-14-9-19-20(25(19,4)5)18-10-17(13-29)21(30)27(32)23(33-24-15(2)7-6-8-28-24)16(3)12-26(27,11-14)22(18)31/h6-8,10,12,14,18-21,23,29-30,32H,9,11,13H2,1-5H3/t14?,18-,19?,20?,21+,23-,26?,27-/m0/s1
InChIKeyRVBGDYCJCYCSRR-ATRHZWKESA-N
XLogP3.00
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one?
The IUPAC name of (4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one (CID 129235125) is (4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one.
What is the SMILES notation for (4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one?
The canonical SMILES for (4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one is CC1=CC23CC(C)CC4C([C@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1Oc1ncccc1C)C3=O)C4(C)C.
What is the InChIKey of (4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one?
The InChIKey is RVBGDYCJCYCSRR-ATRHZWKESA-N. The full InChI is InChI=1S/C27H35NO5/c1-14-9-19-20(25(19,4)5)18-10-17(13-29)21(30)27(32)23(33-24-15(2)7-6-8-28-24)16(3)12-26(27,11-14)22(18)31/h6-8,10,12,14,18-21,23,29-30,32H,9,11,13H2,1-5H3/t14?,18-,19?,20?,21+,23-,26?,27-/m0/s1.
What are the key properties of (4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one?
(4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one has a molecular weight of 453.58 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one is sourced from PubChem (CID 129235125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).